1-[(3,5-dimethylphenyl)methyl]-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-one

• ChemBase编号: 614108
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H24N2O4/c1-14-8-15(2)10-16(9-14)11-21-6-7-22(12-19(21)23)20(24)18-5-4-17(26-18)13-25-3/h4-5,8-10H,6-7,11-13H2,1-3H3
• InChIKey: OBPMYRQGXCBHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[5-(methoxymethyl)-2-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40147
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8254465
• LogD (pH = 7.4): 1.8254465
• Log P: 1.8254465
• 摩尔折射率: 99.1915 cm^3
• 极化性: 37.23538 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5